9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene

C23H26N4O — CID 59572380

IUPAC9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
SMILESCc1cnc2c(n1)Oc1ccc(C)nc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C23H26N4O/c1-13-10-17(23(5,6)7)11-14(2)19(13)27-20-18(9-8-15(3)25-20)28-22-21(27)24-12-16(4)26-22/h8-12H,1-7H3
InChIKeyPFPYJOQOVSSNSM-UHFFFAOYSA-N
MW374.49 g/mol
LogP5.98
Rot. Bonds1

About 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene

9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene (PubChem CID 59572380) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene.

Molecular Properties

Compound Name9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
PubChem CID59572380
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene
SMILESCc1cnc2c(n1)Oc1ccc(C)nc1N2c1c(C)cc(C(C)(C)C)cc1C
InChIInChI=1S/C23H26N4O/c1-13-10-17(23(5,6)7)11-14(2)19(13)27-20-18(9-8-15(3)25-20)28-22-21(27)24-12-16(4)26-22/h8-12H,1-7H3
InChIKeyPFPYJOQOVSSNSM-UHFFFAOYSA-N
XLogP5.98
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.49
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
The IUPAC name of 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene (CID 59572380) is 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene.
What is the SMILES notation for 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
The canonical SMILES for 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene is Cc1cnc2c(n1)Oc1ccc(C)nc1N2c1c(C)cc(C(C)(C)C)cc1C.
What is the InChIKey of 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
The InChIKey is PFPYJOQOVSSNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O/c1-13-10-17(23(5,6)7)11-14(2)19(13)27-20-18(9-8-15(3)25-20)28-22-21(27)24-12-16(4)26-22/h8-12H,1-7H3.
What are the key properties of 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene?
9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene has a molecular weight of 374.49 g/mol, XLogP of 5.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2,6-dimethylphenyl)-5,12-dimethyl-2-oxa-4,7,9,11-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3,5,7,11,13-hexaene is sourced from PubChem (CID 59572380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).